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    Rigosertib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 592542-59-1, On-01910, On 01910, Rigosertib [usan], 67dow7f9gl, Rigosertib (usan)
    Molecular Formula
    C21H25NO8S
    Molecular Weight
    451.5  g/mol
    InChI Key
    OWBFCJROIKNMGD-BQYQJAHWSA-N
    FDA UNII
    67DOW7F9GL
    Rigosertib is a synthetic benzyl styryl sulfone analogue and Ras mimetic, with potential antineoplastic activity. Upon administration, rigosertib targets and binds to Ras-binding domain (RBD) found in many Ras effector proteins, including Raf kinase and phosphatidylinositol 3-kinase (PI3K). This prevents Ras from binding to its targets and inhibits Ras-mediated signaling pathways, including Ras/Raf/Erk, Ras/CRAF/polo-like kinase1 (Plk1), and Ras/ PI3K/Akt signaling pathways. This induces cell cycle arrest and apoptosis and inhibits proliferation in a variety of susceptible tumor cells.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
    2.1.2 InChI
    InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+
    2.1.3 InChI Key
    OWBFCJROIKNMGD-BQYQJAHWSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)CS(=O)(=O)C=CC2=C(C=C(C=C2OC)OC)OC)NCC(=O)O
    2.1.5 Isomeric SMILES
    COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    67DOW7F9GL
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (n-(2-methyloxy-5-(2',4',6'-trimethoxystyrylsulfonyl)methylenephenyl)amino)acetic Acid

    2. N-(2-methoxy-5-((((e)-2-(2,4,6-trimethoxyphenyl)vinyl)sulfonyl)methyl)phenyl)glycine

    3. On 01910

    4. On 01910.na

    5. On-01910

    6. On01910

    7. Rigosertib Sodium

    8. Sodium (n-(2-methyloxy-5-(2',4',6'-trimethoxystyrylsulfonyl)methylenephenyl)amino)acetate

    2.3.2 Depositor-Supplied Synonyms

    1. 592542-59-1

    2. On-01910

    3. On 01910

    4. Rigosertib [usan]

    5. 67dow7f9gl

    6. Rigosertib (usan)

    7. 2-[2-methoxy-5-[[(e)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic Acid

    8. (e)-2-((2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)phenyl)amino)acetic Acid

    9. N-[2-methoxy-5-({[(e)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine

    10. N-[2-methoxy-5-[[[(1e)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl]methyl]phenyl]glycine

    11. Rigosertib [usan:inn]

    12. Unii-67dow7f9gl

    13. Rigosertibum

    14. 6fs

    15. N-(2-methoxy-5-((((1e)-2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl)methyl)phenyl)glycine

    16. Rigosertib [inn]

    17. Rigosertib [who-dd]

    18. Estybon (proposed Trade Name)

    19. Schembl498623

    20. Schembl498624

    21. Gtpl7833

    22. Chembl1241855

    23. On01910.na

    24. Dtxsid30207984

    25. 2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]anilino]acetic Acid

    26. Chebi:124939

    27. Chebi:145417

    28. Bcp08296

    29. Ex-a4346

    30. Zinc3942646

    31. Bdbm50060917

    32. Akos015966442

    33. Db12146

    34. Glycine, N-[2-methoxy-5-[[[(1e)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl]methyl]phenyl]-

    35. (e)-on 01910

    36. 2-[[2-methoxy-5-[[(e)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]amino]acetic Acid

    37. Ac-32479

    38. As-35249

    39. On-01910on-01910

    40. D10154

    41. On-01910;on01910;on 01910

    42. Brd-k55187425-236-01-1

    43. Q21099552

    44. (e)-2-(5-((2,4,6-trimethoxystyrylsulfonyl)methyl)-2-methoxyphenylamino)acetic Acid

    45. [2-methoxy-5-({[(e)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)anilino]acetic Acid

    46. [2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)anilino]acetic Acid

    47. N-(2-methoxy-5-((((1e)-2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl)methyl) Phenyl)glycine

    48. N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine

    49. Glycine, N-(2-methoxy-5-((((1e)-2-(2,4,6-trimethoxyphenyl)ethenyl)sulfonyl) Methyl)phenyl)-

    2.4 Create Date
    2006-07-28
    3 Chemical and Physical Properties
    Molecular Weight 451.5 g/mol
    Molecular Formula C21H25NO8S
    XLogP32.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count11
    Exact Mass451.13008793 g/mol
    Monoisotopic Mass451.13008793 g/mol
    Topological Polar Surface Area129 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity678
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

    Protein Kinase Inhibitors

    Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)